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{
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"results": [
{
"id": "mp-4820",
"created_at": "2022-09-04T14:43:51.721705Z",
"structure_string": "Zr2 Si2 O8\n1.0\n-3.353926 3.353926 3.020376\n3.353926 -3.353926 3.020376\n3.353926 3.353926 -3.020376\nZr Si O\n2 2 8\ndirect\n0.500000 0.500000 0.000000 Zr\n0.750000 0.250000 0.500000 Zr\n0.000000 0.000000 0.000000 Si\n0.250000 0.750000 0.500000 Si\n0.820075 0.636890 0.816815 O\n0.253260 0.570075 0.683185 O\n0.886890 0.570075 0.316815 O\n0.820075 0.003260 0.183185 O\n0.996740 0.179925 0.816815 O\n0.429925 0.113110 0.683185 O\n0.429925 0.746740 0.316815 O\n0.363110 0.179925 0.183185 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Zr",
"Si",
"O"
],
"chemical_system": "O-Si-Zr",
"density": 4.479509122583042,
"density_atomic": 0.08829849301381643,
"volume": 135.90265915548878,
"volume_molar": 6.8202078591054685,
"formula_full": "Zr2 Si2 O8",
"formula_reduced": "ZrSiO4",
"formula_anonymous": "ABC4",
"energy": -110.2348374,
"energy_per_atom": -9.18623645,
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"updated_at": "2021-11-28T01:36:23.897000Z",
"spacegroup": 141
},
{
"id": "mp-757929",
"created_at": "2022-09-04T14:42:16.310417Z",
"structure_string": "Li4 Ti2 V3 Sn3 O16\n1.0\n3.053083 5.364086 0.000000\n-3.053083 5.364086 0.000000\n0.000000 0.100979 9.681425\nLi Ti V Sn O\n4 2 3 3 16\ndirect\n0.672766 0.672766 0.892643 Li\n0.990711 0.990711 0.988720 Li\n0.994698 0.994698 0.501131 Li\n0.333114 0.333114 0.397146 Li\n0.678154 0.678154 0.501651 Ti\n0.344259 0.344259 0.977638 Ti\n0.828673 0.828673 0.213965 V\n0.651665 0.182756 0.713157 V\n0.182756 0.651665 0.713157 V\n0.829488 0.337996 0.214570 Sn\n0.337996 0.829488 0.214570 Sn\n0.170124 0.170124 0.713855 Sn\n0.831432 0.345797 0.591179 O\n0.515778 0.515778 0.343943 O\n0.666427 0.666427 0.097671 O\n0.996346 0.996346 0.316041 O\n0.998230 0.998230 0.803698 O\n0.345797 0.831432 0.591179 O\n0.955818 0.524948 0.342722 O\n0.524948 0.955818 0.342722 O\n0.160400 0.160400 0.093972 O\n0.828661 0.828661 0.594688 O\n0.477719 0.046052 0.850530 O\n0.046052 0.477719 0.850530 O\n0.331202 0.331202 0.599873 O\n0.665556 0.160236 0.097225 O\n0.481229 0.481229 0.852473 O\n0.160236 0.665556 0.097225 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Ti",
"V",
"Sn",
"O"
],
"chemical_system": "Li-O-Sn-Ti-V",
"density": 4.652378009930574,
"density_atomic": 0.08829871982971078,
"volume": 317.10539013475653,
"volume_molar": 6.820190339807926,
"formula_full": "Li4 Ti2 V3 Sn3 O16",
"formula_reduced": "Li4Ti2V3Sn3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -212.35667031000003,
"energy_per_atom": -7.584166796785715,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -196.26467031,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.360000Z",
"spacegroup": 8
},
{
"id": "mp-850005",
"created_at": "2022-09-04T14:48:09.593527Z",
"structure_string": "Li24 Mn24 P24 O96\n1.0\n4.942667 -8.560951 0.000000\n4.942667 8.560951 0.000000\n0.000000 0.000000 22.482066\nLi Mn P O\n24 24 24 96\ndirect\n0.148712 0.831570 0.678784 Li\n0.183879 0.880000 0.010562 Li\n0.179825 0.790470 0.375697 Li\n0.120000 0.303880 0.677229 Li\n0.330768 0.675974 0.818960 Li\n0.324026 0.654793 0.485626 Li\n0.345207 0.669232 0.152293 Li\n0.168430 0.317142 0.345451 Li\n0.209530 0.389356 0.042363 Li\n0.610644 0.820175 0.709030 Li\n0.303880 0.183879 0.843896 Li\n0.317142 0.148712 0.512117 Li\n0.682858 0.851288 0.012117 Li\n0.696120 0.816121 0.343896 Li\n0.389356 0.179825 0.209030 Li\n0.790470 0.610644 0.542363 Li\n0.831570 0.682858 0.845451 Li\n0.654793 0.330768 0.652293 Li\n0.675974 0.345207 0.985626 Li\n0.669232 0.324026 0.318960 Li\n0.880000 0.696120 0.177229 Li\n0.820175 0.209530 0.875697 Li\n0.816121 0.120000 0.510562 Li\n0.851288 0.168430 0.178784 Li\n0.005070 0.962456 0.419940 Mn\n0.051635 0.552804 0.913090 Mn\n0.040286 0.506873 0.251500 Mn\n0.020065 0.482091 0.590154 Mn\n0.462026 0.979935 0.923488 Mn\n0.466587 0.959714 0.584833 Mn\n0.037544 0.042614 0.086606 Mn\n0.501169 0.948365 0.246423 Mn\n0.042614 0.005070 0.253273 Mn\n0.447196 0.498831 0.579756 Mn\n0.493127 0.533413 0.918166 Mn\n0.517909 0.537974 0.256821 Mn\n0.482091 0.462026 0.756821 Mn\n0.506873 0.466587 0.418166 Mn\n0.552804 0.501169 0.079756 Mn\n0.957386 0.994930 0.753273 Mn\n0.498831 0.051635 0.746423 Mn\n0.962456 0.957386 0.586606 Mn\n0.533413 0.040286 0.084833 Mn\n0.537974 0.020065 0.423488 Mn\n0.979935 0.517909 0.090154 Mn\n0.959714 0.493127 0.751500 Mn\n0.948365 0.447196 0.413090 Mn\n0.994930 0.037544 0.919940 Mn\n0.169692 0.857152 0.814757 P\n0.127976 0.776113 0.506957 P\n0.213350 0.879961 0.146751 P\n0.120039 0.333389 0.813418 P\n0.326091 0.689424 0.012119 P\n0.142848 0.312540 0.481423 P\n0.310576 0.636667 0.678786 P\n0.363333 0.673909 0.345453 P\n0.223887 0.351863 0.173623 P\n0.648137 0.872024 0.840290 P\n0.333389 0.213350 0.980084 P\n0.312540 0.169692 0.648090 P\n0.687460 0.830308 0.148090 P\n0.666611 0.786650 0.480084 P\n0.351863 0.127976 0.340290 P\n0.776113 0.648137 0.673623 P\n0.636667 0.326091 0.845453 P\n0.689424 0.363333 0.178786 P\n0.857152 0.687460 0.981423 P\n0.673909 0.310576 0.512119 P\n0.879961 0.666611 0.313418 P\n0.786650 0.120039 0.646751 P\n0.872024 0.223887 0.006957 P\n0.830308 0.142848 0.314757 P\n0.017380 0.700760 0.801308 O\n0.122602 0.974726 0.840808 O\n0.012444 0.678636 0.557500 O\n0.125387 0.932238 0.498184 O\n0.177368 0.991791 0.183238 O\n0.059968 0.727068 0.134639 O\n0.074825 0.678726 0.448753 O\n0.256039 0.921830 0.754733 O\n0.285472 0.963369 0.086743 O\n0.146729 0.626995 0.677920 O\n0.207012 0.711539 0.974156 O\n0.279562 0.831383 0.857251 O\n0.206876 0.646782 0.318733 O\n0.294048 0.811512 0.524247 O\n0.036631 0.322103 0.753410 O\n0.335321 0.851044 0.179377 O\n0.148956 0.484277 0.846044 O\n0.008209 0.185577 0.849905 O\n0.078170 0.334210 0.421399 O\n0.025274 0.147877 0.507475 O\n0.255640 0.635776 0.074384 O\n0.067762 0.193149 0.164851 O\n0.168617 0.448179 0.523918 O\n0.188488 0.482536 0.190914 O\n0.380137 0.744360 0.407717 O\n0.288461 0.495473 0.640822 O\n0.364224 0.619863 0.741051 O\n0.353218 0.560094 0.985399 O\n0.439906 0.793124 0.652066 O\n0.480266 0.853271 0.011253 O\n0.373005 0.519734 0.344586 O\n0.147877 0.122602 0.674142 O\n0.185577 0.177368 0.016572 O\n0.272932 0.332900 0.801305 O\n0.321274 0.396099 0.115419 O\n0.504527 0.792988 0.307489 O\n0.193149 0.125387 0.331517 O\n0.299240 0.316620 0.467975 O\n0.321364 0.333809 0.224167 O\n0.517464 0.705952 0.857580 O\n0.603901 0.925175 0.782086 O\n0.551821 0.720438 0.190584 O\n0.322103 0.285472 0.920077 O\n0.666191 0.987556 0.890833 O\n0.515723 0.664679 0.512710 O\n0.334210 0.256039 0.588066 O\n0.667100 0.940032 0.467972 O\n0.683380 0.982620 0.134641 O\n0.316620 0.017380 0.634641 O\n0.332900 0.059968 0.967972 O\n0.665790 0.743961 0.088066 O\n0.484277 0.335321 0.012710 O\n0.333809 0.012444 0.390833 O\n0.677897 0.714528 0.420077 O\n0.448179 0.279562 0.690584 O\n0.396099 0.074825 0.282086 O\n0.482536 0.294048 0.357580 O\n0.678636 0.666191 0.724167 O\n0.700760 0.683380 0.967975 O\n0.806851 0.874613 0.831517 O\n0.495473 0.207012 0.807489 O\n0.678726 0.603901 0.615419 O\n0.727068 0.667100 0.301305 O\n0.814423 0.822632 0.516572 O\n0.852123 0.877398 0.174142 O\n0.626995 0.480266 0.844586 O\n0.519734 0.146729 0.511253 O\n0.560094 0.206876 0.152066 O\n0.646782 0.439906 0.485399 O\n0.635776 0.380137 0.241051 O\n0.711539 0.504527 0.140822 O\n0.619863 0.255640 0.907717 O\n0.811512 0.517464 0.690914 O\n0.831383 0.551821 0.023918 O\n0.932238 0.806851 0.664851 O\n0.744360 0.364224 0.574384 O\n0.974726 0.852123 0.007475 O\n0.921830 0.665790 0.921399 O\n0.991791 0.814423 0.349905 O\n0.851044 0.515723 0.346044 O\n0.664679 0.148956 0.679377 O\n0.963369 0.677897 0.253410 O\n0.705952 0.188488 0.024247 O\n0.793124 0.353218 0.818733 O\n0.720438 0.168617 0.357251 O\n0.792988 0.288461 0.474156 O\n0.853271 0.373005 0.177920 O\n0.714528 0.036631 0.586743 O\n0.743961 0.078170 0.254733 O\n0.925175 0.321274 0.948753 O\n0.940032 0.272932 0.634639 O\n0.822632 0.008209 0.683238 O\n0.874613 0.067762 0.998184 O\n0.987556 0.321364 0.057500 O\n0.877398 0.025274 0.340808 O\n0.982620 0.299240 0.301308 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
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"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.2854617227619265,
"density_atomic": 0.08829979685058328,
"volume": 1902.609133793157,
"volume_molar": 6.820107151764325,
"formula_full": "Li24 Mn24 P24 O96",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy": -1302.8294832499998,
"energy_per_atom": -7.754937400297618,
"energy_above_hull": null,
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"total_magnetization": 120.0001908,
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"updated_at": "2021-11-28T01:38:32.075000Z",
"spacegroup": 170
},
{
"id": "mp-777296",
"created_at": "2022-09-04T14:41:26.504580Z",
"structure_string": "Mn8 O8 F8\n1.0\n4.644135 0.000000 0.000000\n0.000000 5.669442 0.000000\n0.000000 1.124452 10.323006\nMn O F\n8 8 8\ndirect\n0.531773 0.618849 0.637626 Mn\n0.478071 0.127640 0.113586 Mn\n0.521929 0.872360 0.886414 Mn\n0.468227 0.381151 0.362374 Mn\n0.031773 0.381151 0.862374 Mn\n0.968227 0.618849 0.137626 Mn\n0.978071 0.872360 0.386414 Mn\n0.021929 0.127640 0.613586 Mn\n0.798261 0.601632 0.306639 O\n0.806654 0.859390 0.554434 O\n0.701739 0.601632 0.806639 O\n0.693346 0.859390 0.054434 O\n0.298261 0.398368 0.193361 O\n0.306654 0.140610 0.945566 O\n0.193346 0.140610 0.445566 O\n0.201739 0.398368 0.693361 O\n0.817838 0.345411 0.031800 F\n0.807194 0.106533 0.777957 F\n0.682162 0.345411 0.531800 F\n0.692806 0.106533 0.277957 F\n0.317838 0.654589 0.468200 F\n0.307194 0.893467 0.722043 F\n0.182162 0.654589 0.968200 F\n0.192806 0.893467 0.222043 F\n",
"nsites": 24,
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"elements": [
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"O",
"F"
],
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"density": 4.395624518548365,
"density_atomic": 0.08829983855521138,
"volume": 271.80117645394654,
"volume_molar": 6.820103930580267,
"formula_full": "Mn8 O8 F8",
"formula_reduced": "MnOF",
"formula_anonymous": "ABC",
"energy": -173.55390635,
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"updated_at": "2021-11-28T01:35:18.245000Z",
"spacegroup": 14
},
{
"id": "mp-644277",
"created_at": "2022-09-04T14:40:17.889799Z",
"structure_string": "Fe4 Cu2 H8 O4 F16\n1.0\n3.817809 3.820838 -0.037930\n-3.817809 3.820838 0.037930\n-0.011225 0.000000 13.198353\nFe Cu H O F\n4 2 8 4 16\ndirect\n0.205538 0.706008 0.752789 Fe\n0.706008 0.205538 0.747211 Fe\n0.794462 0.293992 0.247211 Fe\n0.293992 0.794462 0.252789 Fe\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.248385 0.409626 0.961975 H\n0.409626 0.248385 0.538025 H\n0.751615 0.590374 0.038025 H\n0.590374 0.751615 0.461975 H\n0.909494 0.756756 0.959160 H\n0.756756 0.909494 0.540840 H\n0.090506 0.243244 0.040840 H\n0.243244 0.090506 0.459160 H\n0.245370 0.254866 0.001774 O\n0.254866 0.245370 0.498226 O\n0.754630 0.745134 0.998226 O\n0.745134 0.754630 0.501774 O\n0.007395 0.398596 0.768146 F\n0.398596 0.007395 0.731854 F\n0.992605 0.601404 0.231854 F\n0.601404 0.992605 0.268146 F\n0.176196 0.669350 0.606221 F\n0.669350 0.176196 0.893779 F\n0.823804 0.330650 0.393779 F\n0.330650 0.823804 0.106221 F\n0.214352 0.720317 0.899197 F\n0.720317 0.214352 0.600803 F\n0.785648 0.279683 0.100803 F\n0.279683 0.785648 0.399197 F\n0.898551 0.898551 0.750000 F\n0.101449 0.101449 0.250000 F\n0.508433 0.508433 0.750000 F\n0.491567 0.491567 0.250000 F\n",
"nsites": 34,
"nelements": 5,
"elements": [
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"Cu",
"H",
"O",
"F"
],
"chemical_system": "Cu-F-Fe-H-O",
"density": 3.1330718494630756,
"density_atomic": 0.08829986294245194,
"volume": 385.05156029697315,
"volume_molar": 6.820102046958822,
"formula_full": "Fe4 Cu2 H8 O4 F16",
"formula_reduced": "Fe2CuH4(OF4)2",
"formula_anonymous": "AB2C2D4E8",
"energy": -188.15928465,
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"updated_at": "2021-11-28T01:34:52.905000Z",
"spacegroup": 15
},
{
"id": "mp-1573889",
"created_at": "2022-09-04T14:42:07.136910Z",
"structure_string": "Na8 Fe4 O12\n1.0\n-2.695613 4.668882 0.009413\n-1.825807 0.000006 10.804446\n2.695607 4.668879 -0.009410\nNa Fe O\n8 4 12\ndirect\n0.504514 0.999937 0.991616 Na\n0.991617 0.500064 0.504514 Na\n0.086856 0.249999 0.086856 Na\n0.913395 0.750000 0.913395 Na\n0.684094 0.499685 0.158075 Na\n0.158074 0.000315 0.684096 Na\n0.839519 0.999883 0.320375 Na\n0.320370 0.500117 0.839518 Na\n0.753251 0.250002 0.753257 Fe\n0.579643 0.749999 0.579638 Fe\n0.247040 0.750000 0.247039 Fe\n0.419898 0.250000 0.419896 Fe\n0.752200 0.148129 0.037610 O\n0.934454 0.647640 0.261110 O\n0.037610 0.351870 0.752200 O\n0.261110 0.852360 0.934454 O\n0.509038 0.851253 0.334270 O\n0.334271 0.648747 0.509036 O\n0.683473 0.349841 0.506915 O\n0.506915 0.150158 0.683472 O\n0.438031 0.351066 0.104697 O\n0.862215 0.849286 0.577717 O\n0.104697 0.148934 0.438030 O\n0.577716 0.650714 0.862216 O\n",
"nsites": 24,
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"elements": [
"Na",
"Fe",
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],
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"density": 3.661346358476659,
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"volume": 271.7978427448076,
"volume_molar": 6.820020280306568,
"formula_full": "Na8 Fe4 O12",
"formula_reduced": "Na2FeO3",
"formula_anonymous": "AB2C3",
"energy": -143.07773656,
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"updated_at": "2021-11-28T01:35:32.572000Z",
"spacegroup": 5
},
{
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